Iron in PDB 5u8x: Crystal Structure of Fe-CAO1

The structure of Crystal Structure of Fe-CAO1, PDB code: 5u8x was solved by X.Sui, K.Palczewski, S.Banerjee, P.D.Kiser, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.14 / 2.17
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	100.908, 100.908, 448.815, 90.00, 90.00, 120.00
R / Rfree (%)	17.1 / 20.4

The structure of Crystal Structure of Fe-CAO1 also contains other interesting chemical elements:

Chlorine

(Cl)

4 atoms

The binding sites of Iron atom in the Crystal Structure of Fe-CAO1 (pdb code 5u8x). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Crystal Structure of Fe-CAO1, PDB code: 5u8x:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Crystal Structure of Fe-CAO1


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of Fe-CAO1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe601 b:56.6 occ:1.00 NE2 A:HIS248 2.1 37.3 1.0 NE2 A:HIS510 2.3 37.9 1.0 NE2 A:HIS313 2.4 40.5 1.0 NE2 A:HIS197 2.5 38.0 1.0 CE1 A:HIS248 2.9 38.5 1.0 O A:HOH938 3.0 48.7 1.0 CD2 A:HIS510 3.1 35.2 1.0 CD2 A:HIS248 3.3 35.9 1.0 CD2 A:HIS313 3.3 36.8 1.0 CE1 A:HIS510 3.3 36.8 1.0 CE1 A:HIS313 3.3 38.8 1.0 CE1 A:HIS197 3.4 37.9 1.0 CD2 A:HIS197 3.5 37.8 1.0 CG2 A:THR151 4.1 38.0 1.0 ND1 A:HIS248 4.1 43.2 1.0 CG A:HIS510 4.3 34.6 1.0 CG A:HIS248 4.3 39.9 1.0 ND1 A:HIS510 4.4 35.6 1.0 ND1 A:HIS313 4.4 40.4 1.0 CG A:HIS313 4.5 36.4 1.0 ND1 A:HIS197 4.5 37.4 1.0 CG A:HIS197 4.7 35.9 1.0

Iron binding site 2 out of 4 in the Crystal Structure of Fe-CAO1


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of Fe-CAO1 within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe601 b:49.5 occ:1.00 NE2 B:HIS510 2.2 37.0 1.0 NE2 B:HIS248 2.2 40.1 1.0 NE2 B:HIS313 2.3 33.1 1.0 NE2 B:HIS197 2.4 32.0 1.0 O B:HOH943 2.4 53.3 1.0 CE1 B:HIS248 3.0 39.8 1.0 CD2 B:HIS510 3.1 34.3 1.0 CE1 B:HIS510 3.2 36.9 1.0 CD2 B:HIS313 3.2 33.3 1.0 CE1 B:HIS197 3.3 33.2 1.0 CE1 B:HIS313 3.3 33.0 1.0 CD2 B:HIS248 3.3 39.5 1.0 CD2 B:HIS197 3.5 28.9 1.0 ND1 B:HIS248 4.2 41.8 1.0 CG2 B:THR151 4.2 36.9 1.0 CG B:HIS510 4.2 36.4 1.0 ND1 B:HIS510 4.2 37.2 1.0 CG B:HIS313 4.4 31.1 1.0 CG B:HIS248 4.4 40.9 1.0 ND1 B:HIS313 4.4 33.9 1.0 ND1 B:HIS197 4.4 33.9 1.0 CG B:HIS197 4.6 29.4 1.0

Iron binding site 3 out of 4 in the Crystal Structure of Fe-CAO1


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Crystal Structure of Fe-CAO1 within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe601 b:48.5 occ:1.00 NE2 C:HIS248 2.1 42.6 1.0 NE2 C:HIS510 2.3 36.4 1.0 NE2 C:HIS197 2.4 35.6 1.0 NE2 C:HIS313 2.4 38.7 1.0 O C:HOH923 2.5 52.2 1.0 CE1 C:HIS248 2.9 45.8 1.0 CD2 C:HIS510 3.1 36.5 1.0 CD2 C:HIS248 3.2 41.2 1.0 CD2 C:HIS313 3.2 35.0 1.0 CE1 C:HIS197 3.2 40.3 1.0 CE1 C:HIS510 3.3 36.2 1.0 CE1 C:HIS313 3.4 36.4 1.0 CD2 C:HIS197 3.4 37.0 1.0 ND1 C:HIS248 4.1 43.0 1.0 CG2 C:THR151 4.2 34.5 1.0 CG C:HIS248 4.2 41.7 1.0 CG C:HIS510 4.3 38.2 1.0 ND1 C:HIS510 4.3 36.3 1.0 ND1 C:HIS197 4.4 38.1 1.0 CG C:HIS313 4.4 37.3 1.0 ND1 C:HIS313 4.4 38.9 1.0 CG C:HIS197 4.5 36.7 1.0

Iron binding site 4 out of 4 in the Crystal Structure of Fe-CAO1


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Crystal Structure of Fe-CAO1 within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe601 b:51.9 occ:1.00 NE2 D:HIS510 2.2 34.2 1.0 NE2 D:HIS248 2.2 41.0 1.0 NE2 D:HIS313 2.3 37.6 1.0 O D:HOH974 2.4 49.5 1.0 NE2 D:HIS197 2.5 35.1 1.0 CE1 D:HIS248 3.0 38.3 1.0 CD2 D:HIS510 3.1 32.2 1.0 CE1 D:HIS510 3.2 32.0 1.0 CD2 D:HIS313 3.3 32.1 1.0 CE1 D:HIS313 3.3 35.0 1.0 CE1 D:HIS197 3.3 31.8 1.0 CD2 D:HIS248 3.4 39.1 1.0 CD2 D:HIS197 3.5 31.1 1.0 CG2 D:THR151 4.2 35.3 1.0 ND1 D:HIS248 4.2 39.7 1.0 CG D:HIS510 4.2 31.4 1.0 ND1 D:HIS510 4.3 32.4 1.0 ND1 D:HIS313 4.4 37.2 1.0 CG D:HIS313 4.4 34.4 1.0 CG D:HIS248 4.4 39.4 1.0 ND1 D:HIS197 4.5 31.3 1.0 CG D:HIS197 4.6 29.8 1.0

X.Sui, A.C.Weitz, E.R.Farquhar, M.Badiee, S.Banerjee, J.Von Lintig, G.P.Tochtrop, K.Palczewski, M.P.Hendrich, P.D.Kiser. Structure and Spectroscopy of Alkene-Cleaving Dioxygenases Containing An Atypically Coordinated Non-Heme Iron Center. Biochemistry V. 56 2836 2017.
ISSN: ISSN 1520-4995
PubMed: 28493664
DOI: 10.1021/ACS.BIOCHEM.7B00251